PubChemLite - Schembl4124984 (C43H37N5O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CC=C(C=C4)C5=CC=CC=C5)C(=O)O)N=C2C6=CC7=NC=C(N=C7C=C6)C8=CC=CC=C8

InChI

InChI=1S/C43H37N5O3/c49-42(47-38(43(50)51)24-28-16-18-30(19-17-28)29-10-4-1-5-11-29)33-21-23-40-37(26-33)46-41(48(40)34-14-8-3-9-15-34)32-20-22-35-36(25-32)44-27-39(45-35)31-12-6-2-7-13-31/h1-2,4-7,10-13,16-23,25-27,34,38H,3,8-9,14-15,24H2,(H,47,49)(H,50,51)

InChIKey

WTYBAJTVRUMNNW-UHFFFAOYSA-N

Compound name

2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	672.29688	251.8
[M+Na]+	694.27882	251.4
[M-H]-	670.28232	262.8
[M+NH4]+	689.32342	245.1
[M+K]+	710.25276	242.3
[M+H-H2O]+	654.28686	234.1
[M+HCOO]-	716.28780	258.2
[M+CH3COO]-	730.30345	252.2
[M+Na-2H]-	692.26427	248.9
[M]+	671.28905	246.3
[M]-	671.29015	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.29688

251.8

[M+Na]+

694.27882

251.4

[M-H]-

670.28232

262.8

[M+NH4]+

689.32342

245.1

[M+K]+

710.25276

242.3

[M+H-H2O]+

654.28686

234.1

[M+HCOO]-

716.28780

258.2

[M+CH3COO]-

730.30345

252.2

[M+Na-2H]-

692.26427

248.9

[M]+

671.28905

246.3

[M]-

671.29015

246.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl4124984

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe